MolClass version 1.5 (November 2013 beta release)

Rapid Molecule Classification Based on Structure and Activity

Update November 19th 2013 The new release has undergone some major improvements including a much faster structure search, new fingerprints, new machine learning algorithms, an 85% similarity match and likelihood score distribution display. For more information please go to Details.
In addition to the publication release we added models to cover the metabolikeness of molecules, compound aggregation effects, liver toxcicity (DILI) and interference with drug pumps as well as a model to predict the interference with mitochondrial fusion an evolutionary conserved process.
Those and future models can help to guide compound selection for follow up screens and library design. Most computer-aided ventures overlook promiscuous binding to off-target proteins that results in side effect of a drug. Those compounds will be visible in the approach we have taken. We hope that our portlet will help to guide scientists in the systems- and chemical biology community. The current dataset contains more than 78000 molecules with predictions for 18 experimental datasets.